2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-[(5-fluoro-2-pyridinyl)methyl]cyclopentane-1,3-dione

C21H16ClFN2O2S — CID 66926115

IUPAC2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-[(5-fluoro-2-pyridinyl)methyl]cyclopentane-1,3-dione
SMILESCc1sc(-c2ccc(Cl)cc2)nc1C1C(=O)CC(Cc2ccc(F)cn2)C1=O
InChIInChI=1S/C21H16ClFN2O2S/c1-11-19(25-21(28-11)12-2-4-14(22)5-3-12)18-17(26)9-13(20(18)27)8-16-7-6-15(23)10-24-16/h2-7,10,13,18H,8-9H2,1H3
InChIKeyHECCCBHTMHXDSO-UHFFFAOYSA-N
MW414.89 g/mol
LogP4.79
Rot. Bonds4

About 2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-[(5-fluoro-2-pyridinyl)methyl]cyclopentane-1,3-dione

2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-[(5-fluoro-2-pyridinyl)methyl]cyclopentane-1,3-dione (PubChem CID 66926115) has the molecular formula C21H16ClFN2O2S and a molecular weight of 414.89 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-[(5-fluoro-2-pyridinyl)methyl]cyclopentane-1,3-dione.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-[(5-fluoro-2-pyridinyl)methyl]cyclopentane-1,3-dione
PubChem CID66926115
Molecular FormulaC21H16ClFN2O2S
Molecular Weight414.89 g/mol
Exact Mass414.06
IUPAC Name2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-[(5-fluoro-2-pyridinyl)methyl]cyclopentane-1,3-dione
SMILESCc1sc(-c2ccc(Cl)cc2)nc1C1C(=O)CC(Cc2ccc(F)cn2)C1=O
InChIInChI=1S/C21H16ClFN2O2S/c1-11-19(25-21(28-11)12-2-4-14(22)5-3-12)18-17(26)9-13(20(18)27)8-16-7-6-15(23)10-24-16/h2-7,10,13,18H,8-9H2,1H3
InChIKeyHECCCBHTMHXDSO-UHFFFAOYSA-N
XLogP4.79
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-[(5-fluoro-2-pyridinyl)methyl]cyclopentane-1,3-dione?
The IUPAC name of 2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-[(5-fluoro-2-pyridinyl)methyl]cyclopentane-1,3-dione (CID 66926115) is 2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-[(5-fluoro-2-pyridinyl)methyl]cyclopentane-1,3-dione.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-[(5-fluoro-2-pyridinyl)methyl]cyclopentane-1,3-dione?
The canonical SMILES for 2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-[(5-fluoro-2-pyridinyl)methyl]cyclopentane-1,3-dione is Cc1sc(-c2ccc(Cl)cc2)nc1C1C(=O)CC(Cc2ccc(F)cn2)C1=O.
What is the InChIKey of 2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-[(5-fluoro-2-pyridinyl)methyl]cyclopentane-1,3-dione?
The InChIKey is HECCCBHTMHXDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN2O2S/c1-11-19(25-21(28-11)12-2-4-14(22)5-3-12)18-17(26)9-13(20(18)27)8-16-7-6-15(23)10-24-16/h2-7,10,13,18H,8-9H2,1H3.
What are the key properties of 2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-[(5-fluoro-2-pyridinyl)methyl]cyclopentane-1,3-dione?
2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-[(5-fluoro-2-pyridinyl)methyl]cyclopentane-1,3-dione has a molecular weight of 414.89 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-[(5-fluoro-2-pyridinyl)methyl]cyclopentane-1,3-dione is sourced from PubChem (CID 66926115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).